PubChemLite - Haterumaimide j (C20H30ClNO4)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@@H](C[C@]2([C@H]1CCC(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)C)Cl)CO

InChI

InChI=1S/C20H30ClNO4/c1-11-4-5-16-19(2,10-23)8-12(21)9-20(16,3)14(11)7-15(24)13-6-17(25)22-18(13)26/h12-16,23-24H,1,4-10H2,2-3H3,(H,22,25,26)/t12-,13+,14-,15-,16-,19-,20+/m0/s1

InChIKey

DGKIOEZTKWFUQC-JVQAHFPISA-N

Compound name

(3R)-3-[(1S)-2-[(1S,4aR,5R,7R,8aR)-7-chloro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	384.19362	190.7
[M+Na]+	406.17556	196.2
[M-H]-	382.17906	191.7
[M+NH4]+	401.22016	207.0
[M+K]+	422.14950	189.1
[M+H-H2O]+	366.18360	186.9
[M+HCOO]-	428.18454	193.3
[M+CH3COO]-	442.20019	212.9
[M+Na-2H]-	404.16101	185.7
[M]+	383.18579	184.9
[M]-	383.18689	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.19362

190.7

[M+Na]+

406.17556

196.2

[M-H]-

382.17906

191.7

[M+NH4]+

401.22016

207.0

[M+K]+

422.14950

189.1

[M+H-H2O]+

366.18360

186.9

[M+HCOO]-

428.18454

193.3

[M+CH3COO]-

442.20019

212.9

[M+Na-2H]-

404.16101

185.7

[M]+

383.18579

184.9

[M]-

383.18689

184.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Haterumaimide j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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